Search results for: INFRA-RED ABSORPTION SPECTRA
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
PublicationThe radiative emission lifetime and associated S1 excited state properties of a BODIPY dye are investigated with TDDFT and EOM-CCSD calculations. The effects of a solvent are described with the polarizable continuum model using the linear response (LR) approach as well as state-specific methods. The Franck–Condon (FC), Herzberg–Teller (HT) and Duschinsky vibronic effects are evaluated for the absorption and emission spectra, and...
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Daytime Acute Non-Visual Alerting Response in Brain Activity Occurs as a Result of Short- and Long-Wavelengths of Light
PublicationVery recent preliminary findings concerning the alerting capacities of light stimulus with long-wavelengths suggest the existence of neural pathways other than melatonin suppression that trigger the nonvisual response. Though the nonvisual effects of light during the daytime have not been investigated thoroughly, they are definitely worth investigating. The purpose of the present study is to enrich existing evidence by describing...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublicationThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
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Photophysics and Halide Quenching of Soret-excited ZnTPPS4- in Aqueous Media
PublicationSteady state S2-S0 and S1-S0 absorption and emission spectra and picosecond S2 decay and S1 fluorescence rise times have been measured for the model porphyrin ZnTPPS4− in water and in aqueous iodide solutions of constant ionic strength. The dynamics of S1 quenching by iodide are well-modeled by a Stern-Volmer mechanism yielding kQ = 1.75 × 109 M−1 s−1. The S2 state is quenched on a ps time scale by a static electron-transfer mechanism...
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Local Dye Concentration and Spectroscopic Properties of Monomer−Aggregate Systems in Hybrid Porous Nanolayers
PublicationAnalysis of absorption, fluorescence, and time-resolved emission spectra of rhodamine 6G in hybrid porous nanolayers at high dye concentration allowed identification of two fluorescent species: monomers and fluorescent aggregates. The method of determination of mean local concentration of aggregates in matrices is proposed based on the energy transfer process between monomers and fluorescent aggregates. Evaluation of aggregate...
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Bioavailability of Tannins and Other Oligomeric Polyphenols: a Still to Be Studied Phenomenon
PublicationPurpose of Review Polyphenols are a group of plant secondary metabolites characterized with the presence ofmultiples of phenol structural units. Tannins are plant originated phenolic substances, which play an important role in plant defense system as well as have found applications in medicine, industry, and other fields of human activity. Despite these, the mechanisms of bioavailability of these substances are poorly studied and...
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Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects
PublicationSum-over-state (SOS) expressions to simulate absorption spectroscopy and resonance Raman (RR) scattering including Franck-Condon (FC) and Herzberg-Teller (HT) effects are described. Starting from the general SOS method, several simplified SOS formulae are derived. In particular, within the so-called independent mode displaced harmonic oscillator model, it is shown that including the vibronic structure in the absorption and RR spectra...
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The luminescence study ofNaK2Li[Li3SiO4]4:Ce coumpounds.
Open Research DataPhosphors with a rigid and symmetrical structure are urgently needed. The alkali lithosilicate family (A[Li3SiO4]) has been extensively studied with a narrow emission band due to its unique cuboid-coordinated environment and rigid structure. However, here we demonstrate for the first time Ce-doped NaK2Li[Li3SiO4]4 phosphors with a broad emission band,...
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Soft X-ray Induced Production of Neutral Fragments in High-Rydberg States at the O 1s Ionization Threshold of the Water Molecule
PublicationDissociation of water molecules after soft X-ray absorption can yield neutral fragments in high-Rydberg (HR) states. We have studied the production of such fragments by field ionization and ion time-of-flight (TOF) spectrometry. Neutral HR fragments are created at all resonances below the O 1s ionization potential (IP) and particularly within 1 eV above the O 1s IP. The latter effect is due to the recapture of the O 1s photoelectrons...
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Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications
PublicationThe achievement of highly efficient power conversion efficiency (PCE) is a big concern for non-fullerene organic solar cells (NF-OSCs) because PCE can depend on numerous variables. Here, new five novel acceptor molecules without fullerenes were developed and investigated using DFT (density functional theory) and TD-DFT (time dependent-density functional theory). Compared to the recently synthesized molecule (PZ-dIDTC6), the developed...
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Optoelectronic investigation of nanodiamond interactions with human blood
PublicationWe present optoelectronic investigation of in vitro interactions of whole human blood with different nanodiamond biomarkers. Plasmo-chemical modifications of detonation nanodiamond particles gives the possibility for controlling their surface for biological applications. Optical investigations reveal the biological activity of nanodiamonds in blood dependent on its surface termination. We compare different types of nanodiamonds:...
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The luminescence study of CsPbI3 nanoparticles embedded in Cs4PbI6 crystals.
Open Research DataCs4PbI6, as a rarely investigated member of the Cs4PbX6 (X is a halogen element) family, has been successfully synthesized atlow temperatures by collaborators from National Taiwan University. Strong red to near-infrared (NIR) emission properties have been detected, and its optical emission centers have been identified to be numerous embedded perovskite-type...
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Spectacular Oxygen Evolution Reaction Enhancement Through Laser Processing of the Nickel-Decorated Titania Nanotubes
PublicationThe selective, laser-induced modification of the nickel-decorated titania nanotubes provides remarkable enhancement toward oxygen evolution reaction. Particularly, the irradiation of the laterally spaced crystalline TiO2 nanotubes, results in the formation of the tight closure over irradiated end, preserving their hollow interior. The shape of the absorbance spectra is modulated along with applied energy, and the new absorption...
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Spectacular Oxygen Evolution Reaction Enhancement through Laser Processing of the Nickel‐Decorated Titania Nanotubes
PublicationThe selective, laser‐induced modification of the nickel‐decorated titania nanotubes provides remarkable enhancement toward oxygen evolution reaction. Particularly, the irradiation of the laterally spaced crystalline TiO2 nanotubes, results in the formation of the tight closure over irradiated end, preserving their hollow interior. The shape of the absorbance spectra is modulated along with applied energy, and the new absorption...
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Optical Parameters Stability Over Time of Porous Phantoms Mimicking Tissues
Open Research DataOptical phantoms are used to validate optical measurement methods. The stability of their optical parameters over time allows them to be used and stored over long-term periods while maintaining their optical parameters. The aim of the presented research was to investigate the stability of fabricated porous phantoms, which can be used as a lung phantom...
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Photophysics of Untethered ZnTPP-Fullerene Complexes in Solution
PublicationThe spectroscopy and dynamic behavior of the self-assembled, Soret-excited zinc tetraphenylporphyrin (ZnTPP) plus fullerene (C60) model system in solution has been examined using steady state fluorescence quenching, nanosecond time-correlated single photon counting, picosecond fluorescence upconversion, and picosecond transient absorption methods. Evidence of ground state complexation is presented. Steady-state quenching of the...
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Rubrene Thin Films with Viably Enhanced Charge Transport Fabricated by Cryo-Matrix-Assisted Laser Evaporation
PublicationAmong organic semiconductors, rubrene (RB; C42H28) is of rapidly growing interest for the development of organic and hybrid electronics due to exceptionally long spin diffusion length and carrier mobility up to 20 cm2V−1s−1 in single crystals. However, the fabrication of RB thin films resembling properties of the bulk remains challenging, mainly because of the RB molecule’s twisted conformation. This hinders the formation of orthorhombic...
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Diiodo-BODIPY Sensitizing of the [Mo3S13]2– Cluster for Noble-Metal-Free Visible-Light-Driven Hydrogen Evolution within a Polyampholytic Matrix
PublicationWe report on a photocatalytic setup that utilizes the organic photosensitizer (PS) diiodo-BODIPY and the non-precious-metal-based hydrogen evolution reaction (HER) catalyst (NH4)2[Mo3S13] together with a polyampholytic unimolecular matrix poly(dehydroalanine)-graft-poly(ethyleneglycol) (PDha-g-PEG) in aqueous media. The system shows exceptionally high performance with turnover numbers (TON > 7300) and turnover frequencies (TOF...
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In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2thin film electrodes
PublicationTerpyridine 4H-imidazole-ruthenium(ii) complexes are considered promising candidates for use as sensitizers in dye sensitized solar cells (DSSCs) by displaying broad absorption in the visible range, where the dominant absorption features are due to metal-to-ligand charge transfer (MLCT) transitions. The ruthenium(iii) intermediates resulting from photoinduced MLCT transitions are essential intermediates in the photoredox-cycle...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Optical method supported by machine learning for dynamics of C‐reactive protein concentrations changes detection in biological matrix samples
PublicationIn this article we present the novel spectroscopy method supported with machine learning for real-time detection of infectious agents in wastewater. In the case of infectious diseases, wastewater monitoring can be used to detect the presence of inflammation biomarkers, such as the proposed C-reactive protein, for monitoring inflammatory conditions and mass screening during epidemics for early detection in communities of concern,...
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A white phosphor based on oxyfluoride nano-glass-ceramics co-doped with Eu3+ and Tb3+: Energy transfer study
PublicationStrontium fluoride nanocrystals doped separately with Ln3+ = Eu3+ or Tb3+ ions (95SrF2·5LnF2), as well as co-doped with both the ions (95SrF2·Eu4Tb) were synthesized for comparison. Then, glass-ceramics consisting of the mono-doped or di-doped SrF2 nanocrystals incorporated into amorphous silica (90SiO2·9.5SrF2·0.5Ln or 90SiO2·9.5SrF2·0.1EuF3·0.4Tb) were prepared by sol-gel procedure. The studied materials were characterized by...
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublicationIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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Gas Composition Influence on the Properties of Boron-Doped Diamond Films Deposited on the Fused Silica
PublicationThe main subject of this study are molecular structures and optical properties of boron-doped diamond films with [B]/[C] ppm ratio between 1000 and 10 000, fabricated in two molar ratios of CH 4 -H 2 mixture (1 % and 4 %). Boron-doped diamond (BDD) film on the fused silica was presented as a conductive coating for optical and electronic purposes. The scanning electron microscopy images showed homogenous and polycrystalline surface...
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Insights into oral microbiome and colorectal cancer – on the way of searching new perspectives
PublicationMicrobiome is a keystone polymicrobial community that coexist with human body in a beneficial relationship. These microorganisms enable the human body to maintain homeostasis and take part in mechanisms of defense against infection and in the absorption of nutrients. Even though microbiome is involved in physiologic processes that are beneficial to host health, it may also cause serious detrimental issues. Additionally, it has been...
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Optical properties of the chemotherapy drugs used in the central nervous system lymphoma therapy: monitoring drug delivery
PublicationOur aim is to optically monitor the delivery of the chemotherapy drugs for brain tumours, particularly used in the central nervous system (CNS) lymphoma therapy. In vivo monitoring would help to optimize the treatment and avoiding unnecessary medications. Moreover, it would be beneficial to be able to measure which of the multi-regimen drugs actually do penetrate and how well into the brain tissue. There exist several potential...
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New Carvone-Based Deep Eutectic Solvents for Siloxanes Capture from Biogas
PublicationDuring biogas combustion, siloxanes form deposits of SiO2 on engine components, thus shortening the lifespan of the installation. Therefore, the development of new methods for the purification of biogas is receiving increasing attention. One of the most effective methods is physical absorption with the use of appropriate solvents. According to the principles of green engineering, solvents should be biodegradable, non-toxic, and...
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Heat treatment effect on Eu3+ doped TeO2-BaO-Bi2O3 glass systems with Ag nanoparticles.
PublicationGlass systems of 73TeO2-4BaO-3Bi2O3-2Eu2O3-xAg ( in molar ratio where x= 0, 1, 2, 3) compositions have been successfully synthesized. Silver nanoparticles were obtained with the employment of heat treatment (HT) procedure executed at 350 °C. Glass transition temperatures of different compositions have been determined through DSC measurements. XRD measurement results presented characteristic amorphous halo indicating lack of long...
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A facile method for Tauc exponent and corresponding electronic transitions determination in semiconductors directly from UV–Vis spectroscopy data
PublicationIn this work, a facile method allowing for estimation of the exponent in the Tauc equation directly from the UV–vis spectra is presented. It is based on the Taylor expansion of the logarithmic version of the Tauc equation. The Tauc exponent is calculated from the tangent slope of the absorption data. Knowledge of this coefficient provides information about the optical transition types and is used as an input for the calculations...
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Quantitative fluorescent determination of DNA – Ochratoxin a interactions supported by nitrogen-vacancy rich nanodiamonds
PublicationOchratoxin A (OTA) is a hazardous contaminant of a large variety of plant and animal originated food. Herein, we report an interaction of OTA with calf thymus DNA (ct DNA) on the nanodiamond surface. We employed multispectroscopic techniques to elucidate the binding mechanism of OTA with ct DNA. The fluorescence and UV–Vis spectroscopy results show that OTA binds to ds ct DNA and forms complexes. We obtained the binding constants...
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Photovoltaic effect in the single-junction DBP/PTCBI organic system under low intensity of monochromatic light
PublicationPhotoelectric properties of the planar ITO/MoO3/DBP/PTCBI/BCP/Ag system were characterized on the basis of short-circuit current, open-circuit voltage and absorption spectra, and current-voltage measurements in the dark and under monochromatic illumination of low intensity. Photovoltaic performance of the system was compared with the performance of ideal semiconductor and excitonic cells of chosen bandgaps. Such analysis shows,...
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Degradation of cefadroxil drug by newly designed solar light responsive alcoholic template-based lanthanum ferrite nanoparticles
PublicationIn this work, lanthanum ferrite nanoparticles were synthesized via a simple co-precipitation method. Two different templates, namely sorbitol and mannitol, were used in this synthesis to tune the optical, structural, morphological, and photocatalytic properties of lanthanum ferrite. The synthesized lanthanum ferrite-sorbitol (LFOCo-So) and lanthanum ferrite-mannitol (LFOCo-Mo) were investigated through Ultraviolet–Visible (UV–Vis),...
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Synthesis of highly crystalline photocatalysts based on TiO2 and ZnO for the degradation of organic impurities under visible-light irradiation
PublicationA TiO2–ZnO binary oxide system (with molar ratio TiO2:ZnO = 8:2) was synthesized by a hydrothermal method, assisted by calcination at temperatures of 500, 600 and 700 °C, using zinc citrate as the precursor of ZnO. The morphology (SEM, TEM), crystalline structure (XRD, Raman spectroscopy), diffuse reflectance spectra (DRS), chemical surface composition (EDXRF), porous structure parameters (low-temperature N2 sorption) and characteristic...
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Local Structure and Stability of SEI in Graphite and ZFO Electrodes Probed by As K-edge Absorption Spectroscopy
PublicationThe evolution of the solid electrolyte interphase (SEI) during the first Li uptake in advanced Li-ion electrodes is studied by X-ray absorption spectroscopy (XAS). The As atoms present in the electrolyte solution were used as a local probe for monitoring the SEI growth on different electrodes. High-quality As K-edge spectra were collected in fluorescence mode for a set of graphite and carbon-coated ZnFe2O4 electrodes. XAS measurements...
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Fabrication and photoactivity of ionic liquid–TiO2 structures for efficient visible-light-induced photocatalytic decomposition of organic pollutants in aqueous phase
PublicationTo investigate the effect of the ionic liquid (IL) chain length on the surface properties and photoactivity of TiO2, a series of TiO2 microspheres have been synthesized via a solvothermal method assisted by 1-methyl-3-octadecylimidazolium chloride ([ODMIM][Cl]) and 1-methyl-3-tetradecylimidazolium chloride ([TDMIM][Cl]). All as-prepared samples were characterized by X-ray powder diffraction (XRD), X-ray photoelectron spectroscopy...
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Au-RE-TiO2 nanocomposites: Surface characteristics and photoactivity
PublicationThe photocatalysts based on TiO2 co-doped with rare earth metal (RE) and gold nanoparticles have been prepared using a sol-gel method and followed by gold reduction. Specific surface areas of the modified photocatalysts were calculated by the Brunauer-Emmett-Teller method (BET). Diffuse reflectance spectra of the obtained photocatalysts were recorded in a UV-Vis spectrophotometer (DRS UV-Vis). The influence of the type of rare...
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Spectroscopic and photophysical properties of ZNTPP in a room temperature ionic liquid
PublicationThe steady-state absorption and emission spectra and the time-resolved Soret- and Q-band excited fluorescence profiles of the model metalloporphyrin, ZnTPP, have been measured in a highly purified sample of the common room temperature ionic liquid, [bmim][PF(6)]. S(2)-S(0) emission resulting from Soret-band excitation behaves in a manner completely consistent with that of molecular solvents of the same polarizability. The ionic...
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O 1s excitation and ionization processes in the CO2 molecule studied via detection of low-energy fluorescence emission
PublicationOxygen 1s excitation and ionization processes in the CO2 molecule have been studied with dispersed and non-dispersed fluorescence spectroscopy as well as with the vacuum ultraviolet (VUV) photon-photoion coincidence technique. The intensity of the neutral O emission line at 845 nm shows particular sensitivity to core-to-Rydberg excitations and core-valence double excitations, while shape resonances are suppressed. In contrast,...
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Measurement of Seafloor Acoustic Backscatter Angular Dependence at 150 kHz Using a Multibeam Echosounder
PublicationAcoustic seafloor measurements with multibeam echosounders (MBESs) are currently often used for submarine habitat mapping, but the MBESs are usually not acoustically calibrated for backscattering strength (BBS) and cannot be used to infer absolute seafloor angular dependence. We present a study outlining the calibration and showing absolute backscattering strength values measured at a frequency of 150 kHz at around 10–20 m water...
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Visible light activity of rare earth metal doped (Er3+, Yb3+ or Er3+/Yb3+) titania photocatalysts
PublicationA series of Er3+-TiO2, Yb3+-TiO2 and Er3+/Yb3+-TiO2 photocatalysts were obtained via sol-gel method, using rare earth metal (RE) precursor ranging from 0.25 to 10 mol%. The experiments demonstrated that phenol in aqueous solutions was successfully degraded under visible light (> 450 nm) using RE3+-TiO2. The as-prepared samples were characterized by X-ray diffraction (XRD), X-ray photoelectron emission spectroscopy (XPS), UV-Vis...
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A rapid-response ultrasensitive biosensor for influenza virus detection using antibody modified boron-doped diamond
PublicationAccording to the World Health Organization (WHO), almost 2 billion people each year are infected worldwide with flu-like pathogens including influenza. This is a contagious disease caused by viruses belonging to the family Orthomyxoviridae. Employee absenteeism caused by flu infection costs hundreds of millions of dollars every year. To successfully treat influenza virus infections, detection of the virus during the initial development...
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Chemical and biological stability of polyene macrolides
PublicationThe polyene macrolide antibiotics have been used in an-tifungal therapy since first o f them were discovered in 1950's. Up to now, four polyene macrolides are being used in medical practice, namely amphotericin B, nystatin, candi-cidin and pimaricin.The antifungal activity and mode of ac-tion of polyene macrolides is determined by their structure, chemical and physical properties.The main fragment of polyene...
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Diamond-based protective layer for optical biosensors
PublicationOptical biosensors have become a powerful alternative to the conventional ways of measurement owing to their great properties, such as high sensitivity, high dynamic range, cost effectiveness and small size. Choice of an optical biosensor's materials is an important factor and impacts the quality of the obtained spectra. Examined biological objects are placed on a cover layer which may react with samples in a chemical, biological...
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Optical and electrical properties of boron doped diamond thin conductive films deposited on fused silica glass substrates
PublicationThis paper presents boron-doped diamond (BDD) film as a conductive coating for optical and electronic purposes. Seeding and growth processes of thin diamond films on fused silica have been investigated. Growth processes of thin diamond films on fused silica were investigated at various boron doping level and methane admixture. Two step pre-treatment procedure of fused silica substrate was applied to achieve high seeding density....
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Metabolomic and antioxidant properties of different varieties and origins of Dragon fruit
PublicationDragon fruit has appealed much concern from consumers as a novelty fruit with potent nutritional and medicinal benefits. Dragon fruit quality warrants comprehensive evaluation, based on the contents of pigments and health- promoting natural compounds in different varieties. This study was aimed to evaluate the differences among dragon fruit varieties extracted with methanol–water (CD3OD-D2O) and methanol (CD3OD) by proton nuclear magnetic...
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Investigation of interaction between xanthene dye rhodamine B and metagenomic-derivated methylthioadenosine phosphorylase RSFP
PublicationIn the previous study we found that the expression of the metagenomic - derived methylthioadenosine phosphorylase gene (rsfp) in E. coli cells and the presence of rhodamine B in the growth medium were crucial for the pink fluorescence of one E. coli colony from Antarctic soil metagenomic library (Cieśliński et al., 2009). In this study, rsfp gene expression was induced by an arabinose promoter in an LMG194 E. coli strain and the...
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Synthesis, characteristics, and photocatalytic activity of zinc oxide nanoparticles stabilized on the stone surface for degradation of metronidazole from aqueous solution
PublicationAbstract Background: The presence of antibiotics such as metronidazole in wastewater even at low concentrations requires searching for a suitable process such as advanced oxidation process (AOP) to reduce the level of pollutants to a standard level in water. Methods: In this study, zinc oxide (ZnO) nanoparticles were synthesized by thermal method using zinc sulfate (ZnSO4) as a precursor, then, stabilized on stone and was used...
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Carbon dioxide sequestration by industrial wastes through mineral carbonation: Current status and perspectives
PublicationMineral carbonation using natural minerals or industrial wastes is a safe and promising strategy for CO2 sequestration. Application of industrial wastes for this purpose has significant ecological and environmental value, which is one of the key green technologies in the global carbon mitigation. This review summarizes the current research status of CO2 mineralization by industrial wastes. This work surveys the mechanisms and capacities...
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Photosensitization of TiO2 and SnO2 by Artificial Self-Assembling Mimics of the Natural Chlorosomal Bacteriochlorophylls
PublicationOf all known photosynthetic organisms, the green sulfur bacteria are able to survive under the lowest illumination conditions due to highly efficient photon management and exciton transport enabled by their special organelles, the chlorosomes, which consist mainly of self-assembled bacteriochlorophyll c, d, or e molecules. A challenging task is to mimic the principle of self-assembling chromophores in artificial light-harvesting...